trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide

C14H21BF3O2- — CID 83137045

IUPACtrifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
SMILESCc1cc(OCCOCCC(C)C)ccc1[B-](F)(F)F
InChIInChI=1S/C14H21BF3O2/c1-11(2)6-7-19-8-9-20-13-4-5-14(12(3)10-13)15(16,17)18/h4-5,10-11H,6-9H2,1-3H3/q-1
InChIKeyOZNBADPWTXNYCJ-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.49
Rot. Bonds8

About trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide

trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide (PubChem CID 83137045) has the molecular formula C14H21BF3O2- and a molecular weight of 289.13 g/mol. Its IUPAC name is trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
PubChem CID83137045
Molecular FormulaC14H21BF3O2-
Molecular Weight289.13 g/mol
Exact Mass289.16
IUPAC Nametrifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
SMILESCc1cc(OCCOCCC(C)C)ccc1[B-](F)(F)F
InChIInChI=1S/C14H21BF3O2/c1-11(2)6-7-19-8-9-20-13-4-5-14(12(3)10-13)15(16,17)18/h4-5,10-11H,6-9H2,1-3H3/q-1
InChIKeyOZNBADPWTXNYCJ-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 65203069
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
CID 83134295
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
1-iodo-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 63530619
4-[2-(3-methylbutoxy)ethoxy]aniline
CID 43366007
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
CID 83135004
potassium trifluoro-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]boranuide
CID 65202692
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
[4-[2-(3-methylbutoxy)ethoxy]phenyl]methanamine
CID 43254164

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide (CID 83137045) is trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide is Cc1cc(OCCOCCC(C)C)ccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
The InChIKey is OZNBADPWTXNYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF3O2/c1-11(2)6-7-19-8-9-20-13-4-5-14(12(3)10-13)15(16,17)18/h4-5,10-11H,6-9H2,1-3H3/q-1.
What are the key properties of trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide?
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide has a molecular weight of 289.13 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide is sourced from PubChem (CID 83137045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).